Enantioselective, potentiometric membrane electrodes based on (1,2-methanofullerene C-60)61-carboxylic acid, diethyl (1,2-methanofullerene C-60)-61-61-dicarboxylate and tert-butyl (1,2-methanofullerene C-60)-61-carboxylic acid were proposed for the enantioanalysis of S-deprenyl in pharmaceutical compounds. Molecular modeling calculations were performed to prove the reliability of the proposed electrodes. The different characteristics involved in this analysis were explained, namely (i) the stability of each molecule using total energy, hardness and dipole moment, and (ii) the explanation of the mechanism of interaction using intermolecular forces (moderate hydrogen bond interactions), atomic charges and electrostatic potential. Electronic structures as well as molecular interaction have been investigated using Hartree-Fock theory, 3-21G(*) basis set. Stability and feasibility of all the generated structures were supported by their respective energy minima and fundamental frequencies. (C) 2009 Elsevier Ltd. All rights reserved.